5K0E

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999990
Spacegroup name	C 2 2 21
Unit cell lengths	77.793, 108.307, 69.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.671 - 2.300
R-factor	0.1954
Rwork	0.192
R-free	0.25530
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.690		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.143	0.040	1.675
Number of reflections	13292
<I/σ(I)>	9.02	27.03	1.37
Completeness [%]	99.5	97.3	99.7
Redundancy	6.17
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl